SID24271541

ID: ALA1322766

Chembl Id: CHEMBL1322766

PubChem CID: 15990814

Max Phase: Preclinical

Molecular Formula: C31H34FN5O3

Molecular Weight: 543.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2cc(C(=O)NCCCN3CCN(c4ccccc4F)CC3)c3ccccc3n2)c(OC)c1

Standard InChI:  InChI=1S/C31H34FN5O3/c1-39-22-12-13-27(29(20-22)40-2)35-30-21-24(23-8-3-5-10-26(23)34-30)31(38)33-14-7-15-36-16-18-37(19-17-36)28-11-6-4-9-25(28)32/h3-6,8-13,20-21H,7,14-19H2,1-2H3,(H,33,38)(H,34,35)

Standard InChI Key:  AUQXOOLYTXAZOD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1322766

   2-[(2,4-dimethoxyphenyl)amino]-N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}quinoline-4-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 543.64

Molecular Weight (Monoisotopic): 543.2646

AlogP: 5.08

#Rotatable Bonds: 10

Polar Surface Area: 78.96

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.29

CX LogP: 4.88

CX LogD: 4.63

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

2. Nuth M, Huang L, Saw YL, Schormann N, Chattopadhyay D, Ricciardi RP..  (2011)  Identification of inhibitors that block vaccinia virus infection by targeting the DNA synthesis processivity factor D4.,  54  (9): [PMID:21438571] [10.1021/jm101554k]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays